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Compound Detail

CHEMBL4531802

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O=C(NO)c1ccc(Cn2c3c(c4ccccc42)COCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4531802
Phase Preclinical
Structure Type MOL
InChI Key PLXSOPIGQFDAJE-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
2.88
ALogP
4
HBA
2
HBD
63.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O3
MW 322.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.75

Activity Summary

IC50 7 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.7 7.7 19.9 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.2 6.1 631.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 6.1 6.1 794.3 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 5.9 5.9 1258.9 1
Histone deacetylase 1
CHEMBL325
 IC50 5.8 5.8 1584.9 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 19.95 nM 7.7 Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected i... 30964290
Polyamine deacetylase HDAC10 IC50 = 630.96 nM 6.2 Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC1... 30964290
Histone deacetylase 8 IC50 = 794.33 nM 6.1 Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expresse... 30964290
Polyamine deacetylase HDAC10 IC50 = 1000.0 nM 6.0 Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected ... 30964290
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 1258.93 nM 5.9 Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 42... 30964290
Histone deacetylase 1 IC50 = 1584.89 nM 5.8 Inhibition of recombinant full-length C-terminal FLAG-fused/His-tagged human HDA... 30964290
Histone deacetylase 2 IC50 = 7943.28 nM 5.1 Inhibition of recombinant full-length C-terminal His-tagged human HDAC2 expresse... 30964290

Literature References

PubMed DOI Target Context # Activities
30964290 10.1021/acs.jmedchem.8b01936 Polyamine deacetylase HDAC10 3
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 6 2
30964290 10.1021/acs.jmedchem.8b01936 Unchecked 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 1 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 2 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine